N-[2-chloro-5-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropane-1-sulfonamide

C26H33ClFN7O2S — CID 130311608

IUPACN-[2-chloro-5-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropane-1-sulfonamide
SMILESCc1cnc(Nc2ccc(N3CCN(C)CC3)c(F)c2)nc1Nc1ccc(Cl)c(NS(=O)(=O)CC(C)C)c1
InChIInChI=1S/C26H33ClFN7O2S/c1-17(2)16-38(36,37)33-23-14-20(5-7-21(23)27)30-25-18(3)15-29-26(32-25)31-19-6-8-24(22(28)13-19)35-11-9-34(4)10-12-35/h5-8,13-15,17,33H,9-12,16H2,1-4H3,(H2,29,30,31,32)
InChIKeyHYUBOMCPEAEFJE-UHFFFAOYSA-N
MW562.12 g/mol
LogP5.21
Rot. Bonds9

About N-[2-chloro-5-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropane-1-sulfonamide

N-[2-chloro-5-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropane-1-sulfonamide (PubChem CID 130311608) has the molecular formula C26H33ClFN7O2S and a molecular weight of 562.12 g/mol. Its IUPAC name is N-[2-chloro-5-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-chloro-5-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropane-1-sulfonamide
PubChem CID130311608
Molecular FormulaC26H33ClFN7O2S
Molecular Weight562.12 g/mol
Exact Mass561.21
IUPAC NameN-[2-chloro-5-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropane-1-sulfonamide
SMILESCc1cnc(Nc2ccc(N3CCN(C)CC3)c(F)c2)nc1Nc1ccc(Cl)c(NS(=O)(=O)CC(C)C)c1
InChIInChI=1S/C26H33ClFN7O2S/c1-17(2)16-38(36,37)33-23-14-20(5-7-21(23)27)30-25-18(3)15-29-26(32-25)31-19-6-8-24(22(28)13-19)35-11-9-34(4)10-12-35/h5-8,13-15,17,33H,9-12,16H2,1-4H3,(H2,29,30,31,32)
InChIKeyHYUBOMCPEAEFJE-UHFFFAOYSA-N
XLogP5.21
TPSA102.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.12
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropane-1-sulfonamide?
The IUPAC name of N-[2-chloro-5-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropane-1-sulfonamide (CID 130311608) is N-[2-chloro-5-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropane-1-sulfonamide.
What is the SMILES notation for N-[2-chloro-5-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropane-1-sulfonamide?
The canonical SMILES for N-[2-chloro-5-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropane-1-sulfonamide is Cc1cnc(Nc2ccc(N3CCN(C)CC3)c(F)c2)nc1Nc1ccc(Cl)c(NS(=O)(=O)CC(C)C)c1.
What is the InChIKey of N-[2-chloro-5-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropane-1-sulfonamide?
The InChIKey is HYUBOMCPEAEFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClFN7O2S/c1-17(2)16-38(36,37)33-23-14-20(5-7-21(23)27)30-25-18(3)15-29-26(32-25)31-19-6-8-24(22(28)13-19)35-11-9-34(4)10-12-35/h5-8,13-15,17,33H,9-12,16H2,1-4H3,(H2,29,30,31,32).
What are the key properties of N-[2-chloro-5-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropane-1-sulfonamide?
N-[2-chloro-5-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropane-1-sulfonamide has a molecular weight of 562.12 g/mol, XLogP of 5.21, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]-2-methylpropane-1-sulfonamide is sourced from PubChem (CID 130311608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).